1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione Openeye Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(2-thienylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(thiophen-2-ylmethyl)-1-piperazin-4-iumyl]butane-1,4-dione IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(2-thenyl)piperazin-4-ium-1-yl]butane-1,4-dione Formula: C22H27N2O4S+ MolecularWeight: 415.52578

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)CCC(=O)N3CC[NH+](CC3)CC4=CC=CS4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)CCC(=O)N3CC[NH+](CC3)CC4=CC=CS4)OC1

InChI

InChI=1S/C22H26N2O4S/c25-19(17-4-6-20-21(15-17)28-13-2-12-27-20)5-7-22(26)24-10-8-23(9-11-24)16-18-3-1-14-29-18/h1,3-4,6,14-15H,2,5,7-13,16H2/p+1